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Ba2AgO

Alexandria ALEX

Alex-ID: agm005806428 · Space group: Cccm (#66)

Basic Information

Formula
Ba2AgO
Alex-ID
agm005806428
Elements
3
Sites
8
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
292.30
ų
Cell a
6.2679
Å
Cell b
6.4540
Å
Cell c
7.8742
Å
α angle
90.07
°
β angle
113.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AgO
Ba
4.00 · 50.0%
Ag
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-1.4600
eV/atom
Corrected total energy
-34.9897
eV
Raw total energy
-33.5851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.0222
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABC2_1157_spg66

Decomposition

BaAg BaO

Computed at

2023-07-13 05:50:55.502971

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005806428).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005806428
data_agm005806428
_cell_length_a     6.26787
_cell_length_b     6.45400
_cell_length_c     7.87416
_cell_angle_alpha  90.07157
_cell_angle_beta   113.41672
_cell_angle_gamma  89.99979
_cell_volume       292.29725
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.25938 0.12159 0.65442 1.00000
  Ba2 Ba 0.05898 0.62091 0.25279 1.00000
  Ba3 Ba 0.66697 0.62159 0.65438 1.00000
  Ba4 Ba 0.46661 0.12091 0.25284 1.00000
  Ag1 Ag 0.86307 0.12127 0.95348 1.00000
  Ag2 Ag 0.36317 0.62123 0.95366 1.00000
  O1 O 0.36291 0.87130 0.45361 1.00000
  O2 O 0.36301 0.37120 0.45361 1.00000
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